NAV

Triphosphoric acid

Identification

Generic Name
Triphosphoric acid
DrugBank Accession Number
DB03896
Background

Used as water softener, peptizing agent, emulsifier & dispersing agent; ingredient of cleansers; meat preservative.

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 257.955
Monoisotopic: 257.909555916
Chemical Formula
H5O10P3
Synonyms
  • acide triphosphorique
  • catena-triphosphoric acid
  • Inorganic triphosphate
  • Triphosphorsäure
  • tripolyphosphoric acid
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UPoly(A) polymerase alphaNot AvailableHumans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
Toxicity

Not Available

Pathways
PathwayCategory
DOPA-Responsive DystoniaDisease
Hyperphenylalaniemia Due to Guanosine Triphosphate Cyclohydrolase DeficiencyDisease
Hyperphenylalaninemia Due to 6-Pyruvoyltetrahydropterin Synthase Deficiency (ptps)Disease
Pterine BiosynthesisMetabolic
Hyperphenylalaninemia Due to DHPR-DeficiencyDisease
Segawa SyndromeDisease
Sepiapterin Reductase DeficiencyDisease
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of inorganic compounds known as non-metal phosphates. These are inorganic non-metallic compounds containing a phosphate as its largest oxoanion.
Kingdom
Inorganic compounds
Super Class
Homogeneous non-metal compounds
Class
Non-metal oxoanionic compounds
Sub Class
Non-metal phosphates
Direct Parent
Non-metal phosphates
Alternative Parents
Inorganic oxides
Substituents
Inorganic oxide / Non-metal phosphate
Molecular Framework
Not Available
External Descriptors
phosphorus oxoacid, acyclic phosphorus acid anhydride (CHEBI:39949)
Affected organisms
Not Available

Chemical Identifiers

UNII
NU43IAG5BC
CAS number
10380-08-2
InChI Key
UNXRWKVEANCORM-UHFFFAOYSA-N
InChI
InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)
IUPAC Name
{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphonic acid
SMILES
OP(O)(=O)OP(O)(=O)OP(O)(O)=O

References

General References
Not Available
Human Metabolome Database
HMDB0012282
KEGG Compound
C00536
PubChem Compound
983
PubChem Substance
46507939
ChemSpider
958
RxNav
1364529
ChEBI
39949
ChEMBL
CHEMBL1230191
ZINC
ZINC000006827739
PDBe Ligand
3PO
Wikipedia
Triphosphoric_acid
PDB Entries
1cul / 1f5a / 1wpl / 2hpm / 2px8 / 3ci3 / 3otb / 3tvl / 4odj / 4tnx …
show 28 more

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
logP-1.9Chemaxon
pKa (Strongest Acidic)0.89Chemaxon
Physiological Charge-4Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area170.82 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity36.4 m3·mol-1Chemaxon
Polarizability14.67 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9477
Blood Brain Barrier+0.9518
Caco-2 permeable-0.8422
P-glycoprotein substrateNon-substrate0.81
P-glycoprotein inhibitor INon-inhibitor0.9491
P-glycoprotein inhibitor IINon-inhibitor0.9675
Renal organic cation transporterNon-inhibitor0.9541
CYP450 2C9 substrateNon-substrate0.8034
CYP450 2D6 substrateNon-substrate0.8493
CYP450 3A4 substrateNon-substrate0.7389
CYP450 1A2 substrateNon-inhibitor0.9279
CYP450 2C9 inhibitorNon-inhibitor0.9071
CYP450 2D6 inhibitorNon-inhibitor0.9272
CYP450 2C19 inhibitorNon-inhibitor0.9062
CYP450 3A4 inhibitorNon-inhibitor0.9365
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9741
Ames testNon AMES toxic0.8874
CarcinogenicityCarcinogens 0.5815
BiodegradationNot ready biodegradable0.7265
Rat acute toxicity2.2294 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9111
hERG inhibition (predictor II)Non-inhibitor0.9519
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0002-9520000000-e90a8c73374acf7bc122
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0090000000-4ea43ed24601f3c32088
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0390000000-05444cfee24772b7b3b2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4j-4490000000-8b1b76fafad08cf8a9a9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-5ec34d520722638858bb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000t-9000000000-20cded1c37b12f8e1785
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-2e0c12969f0c2680414e
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-153.2136286
predicted
DarkChem Lite v0.1.0
[M-H]-108.35129
predicted
DeepCCS 1.0 (2019)
[M+H]+111.98857
predicted
DeepCCS 1.0 (2019)
[M+Na]+121.51347
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. Poly(A) polymerase alpha
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Rna binding
Specific Function
Polymerase that creates the 3'-poly(A) tail of mRNA's. Also required for the endoribonucleolytic cleavage reaction at some polyadenylation sites. May acquire specificity through interaction with a ...
Gene Name
PAPOLA
Uniprot ID
P51003
Uniprot Name
Poly(A) polymerase alpha
Molecular Weight
82841.78 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52